N-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide

C40H47N3O6 — CID 3442800

About N-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide

N-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide (PubChem CID 3442800) has the molecular formula C40H47N3O6 and a molecular weight of 665.83 g/mol. Its IUPAC name is N-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide.

Molecular Properties

• Compound Name: N-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide
• PubChem CID: 3442800
• Molecular Formula: C40H47N3O6
• Molecular Weight: 665.83 g/mol
• Exact Mass: 665.35
• IUPAC Name: N-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide
• SMILES: O=C(CCCCCCC(=O)Nc1cccc(C2OC(CN(Cc3ccccc3)Cc3ccccc3)CC(c3ccc(CO)cc3)O2)c1)NO
• InChI: InChI=1S/C40H47N3O6/c44-29-32-20-22-33(23-21-32)37-25-36(28-43(26-30-12-5-3-6-13-30)27-31-14-7-4-8-15-31)48-40(49-37)34-16-11-17-35(24-34)41-38(45)18-9-1-2-10-19-39(46)42-47/h3-8,11-17,20-24,36-37,40,44,47H,1-2,9-10,18-19,25-29H2,(H,41,45)(H,42,46)
• InChIKey: GGSJVZLWNNAJJJ-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 120.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.83
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide?

The IUPAC name of N-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide (CID 3442800) is N-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide.

What is the SMILES notation for N-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide?

The canonical SMILES for N-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide is O=C(CCCCCCC(=O)Nc1cccc(C2OC(CN(Cc3ccccc3)Cc3ccccc3)CC(c3ccc(CO)cc3)O2)c1)NO.

What is the InChIKey of N-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide?

The InChIKey is GGSJVZLWNNAJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N3O6/c44-29-32-20-22-33(23-21-32)37-25-36(28-43(26-30-12-5-3-6-13-30)27-31-14-7-4-8-15-31)48-40(49-37)34-16-11-17-35(24-34)41-38(45)18-9-1-2-10-19-39(46)42-47/h3-8,11-17,20-24,36-37,40,44,47H,1-2,9-10,18-19,25-29H2,(H,41,45)(H,42,46).

What are the key properties of N-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide?

N-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide has a molecular weight of 665.83 g/mol, XLogP of 7.21, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide is sourced from PubChem (CID 3442800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).